5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

C25H35N3O4S — CID 70803423

About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 70803423) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 70803423
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2ncccn2)CC1
• InChI: InChI=1S/C25H35N3O4S/c1-16-7-9-18(10-8-16)22(29)28(17(2)11-14-32-24-26-12-6-13-27-24)19-15-20(25(3,4)5)33-21(19)23(30)31/h6,12-13,15-18H,7-11,14H2,1-5H3,(H,30,31)/t16?,17-,18?/m0/s1
• InChIKey: BXFBDWWCNLHCPH-ADKAHSJRSA-N
• XLogP: 5.55
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (CID 70803423) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2ncccn2)CC1.

What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is BXFBDWWCNLHCPH-ADKAHSJRSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-16-7-9-18(10-8-16)22(29)28(17(2)11-14-32-24-26-12-6-13-27-24)19-15-20(25(3,4)5)33-21(19)23(30)31/h6,12-13,15-18H,7-11,14H2,1-5H3,(H,30,31)/t16?,17-,18?/m0/s1.

What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 473.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).